2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol

C12H23N3OS — CID 103844407

IUPAC2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1nc(C(C)C)ns1
InChIInChI=1S/C12H23N3OS/c1-5-12(6-2,8-16)7-13-11-14-10(9(3)4)15-17-11/h9,16H,5-8H2,1-4H3,(H,13,14,15)
InChIKeyGFOFDUAKSKFNMU-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.87
Rot. Bonds7

About 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol

2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol (PubChem CID 103844407) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol
PubChem CID103844407
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1nc(C(C)C)ns1
InChIInChI=1S/C12H23N3OS/c1-5-12(6-2,8-16)7-13-11-14-10(9(3)4)15-17-11/h9,16H,5-8H2,1-4H3,(H,13,14,15)
InChIKeyGFOFDUAKSKFNMU-UHFFFAOYSA-N
XLogP2.87
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol (CID 103844407) is 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol is CCC(CC)(CO)CNc1nc(C(C)C)ns1.
What is the InChIKey of 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol?
The InChIKey is GFOFDUAKSKFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-12(6-2,8-16)7-13-11-14-10(9(3)4)15-17-11/h9,16H,5-8H2,1-4H3,(H,13,14,15).
What are the key properties of 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol?
2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol has a molecular weight of 257.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 103844407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).